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Title: Materials Data on Cu6Hg3(AsS3)4 by Materials Project

Abstract

Cu6Hg3(AsS3)4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.39 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.56–2.62 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.30–2.36 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.32 Å.more » There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Hg2+, and one As3+ atom to form corner-sharing SCu2HgAs tetrahedra. In the third S2- site, S2- is bonded to one Cu1+, two equivalent Hg2+, and one As3+ atom to form distorted corner-sharing SCuHg2As tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one As3+ atom to form corner-sharing SCu2HgAs tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6287
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cu6Hg3(AsS3)4; As-Cu-Hg-S
OSTI Identifier:
1278930
DOI:
10.17188/1278930

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu6Hg3(AsS3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278930.
Persson, Kristin, & Project, Materials. Materials Data on Cu6Hg3(AsS3)4 by Materials Project. United States. doi:10.17188/1278930.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu6Hg3(AsS3)4 by Materials Project". United States. doi:10.17188/1278930. https://www.osti.gov/servlets/purl/1278930. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1278930,
title = {Materials Data on Cu6Hg3(AsS3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu6Hg3(AsS3)4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.39 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.56–2.62 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.30–2.36 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Hg2+, and one As3+ atom to form corner-sharing SCu2HgAs tetrahedra. In the third S2- site, S2- is bonded to one Cu1+, two equivalent Hg2+, and one As3+ atom to form distorted corner-sharing SCuHg2As tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one As3+ atom to form corner-sharing SCu2HgAs tetrahedra.},
doi = {10.17188/1278930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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